6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine

C13H12F2N4O2 — CID 82804423

IUPAC6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(-c2c(F)ccc(C)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N4O2/c1-3-16-13-12(19(20)21)11(17-6-18-13)9-8(14)5-4-7(2)10(9)15/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyIJDAFNOSUMIJQW-UHFFFAOYSA-N
MW294.26 g/mol
LogP3.07
Rot. Bonds4

About 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine

6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine (PubChem CID 82804423) has the molecular formula C13H12F2N4O2 and a molecular weight of 294.26 g/mol. Its IUPAC name is 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine
PubChem CID82804423
Molecular FormulaC13H12F2N4O2
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine
SMILESCCNc1ncnc(-c2c(F)ccc(C)c2F)c1[N+](=O)[O-]
InChIInChI=1S/C13H12F2N4O2/c1-3-16-13-12(19(20)21)11(17-6-18-13)9-8(14)5-4-7(2)10(9)15/h4-6H,3H2,1-2H3,(H,16,17,18)
InChIKeyIJDAFNOSUMIJQW-UHFFFAOYSA-N
XLogP3.07
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-fluoro-4-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 115502718
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
6-(3-fluoro-5-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 79691420
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
6-(4-chlorophenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 80864774
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 105396181
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884
4-N-(2-chloro-6-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80832276
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine (CID 82804423) is 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine is CCNc1ncnc(-c2c(F)ccc(C)c2F)c1[N+](=O)[O-].
What is the InChIKey of 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine?
The InChIKey is IJDAFNOSUMIJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O2/c1-3-16-13-12(19(20)21)11(17-6-18-13)9-8(14)5-4-7(2)10(9)15/h4-6H,3H2,1-2H3,(H,16,17,18).
What are the key properties of 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine?
6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine has a molecular weight of 294.26 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-3-methylphenyl)-N-ethyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 82804423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).